| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3582090
Max Phase: Preclinical
Molecular Formula: C11H16O2
Molecular Weight: 180.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC(=O)O[C@H]3CC1CC[C@]32C
Standard InChI: InChI=1S/C11H16O2/c1-10-4-3-7-5-8(10)13-9(12)6-11(7,10)2/h7-8H,3-6H2,1-2H3/t7?,8-,10+,11?/m0/s1
Standard InChI Key: AUUSIDBKHIJKHS-JFULTNBISA-N
Associated Targets(non-human)
Streptococcus oralis 178 Activities
Streptococcus sobrinus 228 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 180.25 | Molecular Weight (Monoisotopic): 180.1150 | AlogP: 2.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: 2.71 |
References
| 1. Kubo M, Nishikawa Y, Harada K, Oda M, Huang JM, Domon H, Terao Y, Fukuyama Y.. (2015) Tetranorsesquiterpenoids and Santalane-Type Sesquiterpenoids from Illicium lanceolatum and Their Antimicrobial Activity against the Oral Pathogen Porphyromonas gingivalis., 78 (6): [PMID:25970656] [10.1021/acs.jnatprod.5b00237] |
Source
Source(1):